2-{1-[(4-fluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 504137
• Molecular Formular: C23H26FN3O
• Molecular Mass: 379.4704432
• Monoisotopic Mass: 379.20599069
• SMILES: N1(C(CN(Cc2c3c(cncc3)ccc2)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C23H26FN3O/c24-21-6-4-18(5-7-21)15-27-12-11-26(17-22(27)9-13-28)16-20-3-1-2-19-14-25-10-8-23(19)20/h1-8,10,14,22,28H,9,11-13,15-17H2
• InChIKey: ASXSVPUGQUBXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-fluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-(4-fluorobenzyl)-4-(5-isoquinolinylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 3.6
• LOG S: -2.16

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06692914
• LogD (pH = 7.4): 1.7319114
• Log P: 2.8303664
• Molar Refractivity: 110.601 cm^3
• Polarizability: 43.87426 Å^3
• Polar Surface Area: 39.6 Å^2